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Volumn 593, Issue 1-3, 2005, Pages 122-132

Two-electron processes of desorption of a single ammonia molecule from Cu(1 0 0)

Author keywords

Anharmonic coupling; Chemisorption; Electron hole pair excitation; Inelastic electron tunneling; Scanning tunneling microscope; Surface chemical reaction; Vibrational excitation

Indexed keywords

CHEMISORPTION; DESORPTION; ELECTRON TUNNELING; ELECTRONS; ENERGY TRANSFER; PROBABILITY DENSITY FUNCTION; SCANNING TUNNELING MICROSCOPY;

EID: 26444551207     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2005.06.054     Document Type: Conference Paper
Times cited : (7)

References (29)
  • 13
    • 26444584972 scopus 로고    scopus 로고
    • note
    • The calculations are performed using DACAPO, a planewave pseudopotential code [20]. Vanderbilt's ultrasoft pseudopotentials are used with a 25 Ry cutoff [21]. The chemisorbed system is modelled using 3 × 3 supercells with four atomic layers for the Cu(1 0 0) surface, and five atomic layers for the vacuum gap. Thus an ammonia molecule is chemisorbed every nine surface Cu atoms. The generalized gradient approximation (GGA) is used for the exchange and correlation functional [22-24] because of its excellent performance in molecule and surface calculations. Good convergence is achieved with 36k points in the surface Brillouin zone.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.